The examination of molecular structure properties of 4,4′-oxydiphthalonitrile compound: combined spectral and computational analysis approaches

The synthesis process, X-ray diffraction analysis of its single crystal form and the structural properties of the 4,4′-oxydiphthalonitrile compound by Fourier transform infrared, nuclear magnetic resonance and ultraviolet-visible spectral methods were reported in this study. Density functional theory studies of the compound were carried out by designed modeling with the Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional and 6-311G(d,p) basis set. Some molecular structure parameters obtained theoretically were compared with those obtained from the crystallographic analysis. Vibrational modes and wavenumbers with the aid of the potential energy distribution analysis, carbon and proton chemical shift values with diversified approaches and absorption wavelengths using Time-Dependent Density Functional and Conductor-Like Polarizable Continuum Model in different solvent media were examined theoretically. The compatibility of spectral and theoretical results was evaluated by examining the correlation coefficients. In addition, the frontier molecular orbitals energies, global reactivity parameters, molecular electrostatic potential map, the potential for non-linear optical material and some thermodynamic parameters at different temperature values of the 4,4'-oxydiphthalonitrile compound were investigated at the same theoretical level.